Pyridin-3,5-dicarbonsure

3,5-Pyridinedicarboxylic acid

HCID 10366CAS 499-81-0

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Grundinformationen

Standard-SMILES: O=C(O)c1cncc(C(=O)O)c1
InChIKey: MPFLRYZEEAQMLQ-UHFFFAOYSA-N
Summenformel: C7H5NO4
Durchschnittliche Molmasse: 167,12 g/mol
Monoisotopische Masse: 167,02185764

Überblick

Dinicotinic acid is a pyridinedicarboxylic acid. It is a conjugate acid of a dinicotinate(1-).

Namen und Bezeichner

Bevorzugter Name: 3,5-Pyridinedicarboxylic acid
IUPAC: pyridine-3,5-dicarboxylic acid
Lokaler Name: Pyridin-3,5-dicarbonsure
Englischer Name: 3,5-Pyridinedicarboxylic acid
Summenformel: C7H5NO4
Molmasse: 167.12

Namen und Synonyme

Pyridine-3,5-dicarboxylic acid3,5-Pyridinedicarboxylic acid499-81-0DINICOTINIC ACID5-Carboxynicotinic acidN5NMH4PZ3DNSC-6497CHEBI:46875DTXSID10198149RefChem:870740DTXCID90120640207-893-8

Weitere Namen anzeigen

3,5-PyridinedicarboxylateNSC 6497AKOS 220-60inicotinicaci3, 5-pyridinic acidNicardipine USP RC D3,5-Pyridinedicarbox3,5-PyridinedicarboxyL

MFCD00006393NSC6497EINECS 207-893-8Pyridine-3,5-dicarboxylicacid3,5-Pyridinedicarboxylic acid, 98%CCG-37624NCGC00013071STK301573

Datenbank-Bezeichner

CAS: 499-81-0
PubChem CID: 10366
DTXSID: DTXSID10198149
ChEMBL: CHEMBL446761
ChEBI: CHEBI:46875
UNII: N5NMH4PZ3D
EC Number: 207-893-8
Nikkaji: J6.183B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,1
Polarare Oberfläche (TPSA): 87,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 184

Physikochemische Eigenschaften

Schmelzpunkt: 300 °C · >300 °C (lit.)
Siedepunkt: 295.67 °C · 295.67°C (rough estimate)
Dichte: 1.5216 · 1.5216 (rough estimate)
Brechungsindex: 1.628 · 1.6280 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: 1 g/l · 1.0g/l
pka: 2.8 · 2.8(at 25℃)
Aggregatzustand: Powder
Farbe: White to almost white
Wasserlöslichkeit: insoluble
BRN: 131640 · 131640
InChI: InChI=1S/C7H5NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h1-3H,(H,9,10)(H,11,12)
InChIKey: MPFLRYZEEAQMLQ-UHFFFAOYSA-N
SMILES: C1=NC=C(C(O)=O)C=C1C(O)=O
CAS Datenbank: 499 · 499-81-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationPyridine-3,5-dicarboxylic acid: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
ridadr: 2811
hs_code: 29333999
risk_code: 36/37/38-20/21/22
hazard_code: Xi
safety_code: 26-36-24/25-36/37/39
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden3,5-Pyridinedicarboxylic Acid is a competitive inhibitor of butyrobetaine hydroxylase. It is also used as organic synthesis and pharmaceutical intermediates.